methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate

C21H22BrN3O4 — CID 55804770

IUPACmethyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H22BrN3O4/c1-29-21(28)24-18-8-6-17(7-9-18)23-19(26)14-10-12-25(13-11-14)20(27)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,26)(H,24,28)
InChIKeyJPIRDRCPTZZUFZ-UHFFFAOYSA-N
MW460.33 g/mol
LogP4.12
Rot. Bonds4

About methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate

methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate (PubChem CID 55804770) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate
PubChem CID55804770
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Namemethyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H22BrN3O4/c1-29-21(28)24-18-8-6-17(7-9-18)23-19(26)14-10-12-25(13-11-14)20(27)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,26)(H,24,28)
InChIKeyJPIRDRCPTZZUFZ-UHFFFAOYSA-N
XLogP4.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 35049074
1-(4-bromobenzoyl)-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 26701571
1-(4-bromobenzoyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 2192257
1-(4-bromobenzoyl)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]piperidine-4-carboxamide
CID 46475174
N-(4-bromophenyl)-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 39355313
4-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119177742
N-(4-tert-butylphenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 113006982
N-(4-acetylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113007858
1-[4-(cyclopropanecarbonylamino)benzoyl]-N-ethylpiperidine-4-carboxamide
CID 32994989
1-(4-bromobenzoyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidine-4-carboxamide
CID 26701574
1-(4-bromobenzoyl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 9180450
1-(4-bromobenzoyl)-N-(4-chloro-3-cyanophenyl)piperidine-4-carboxamide
CID 55480232

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate (CID 55804770) is methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate?
The InChIKey is JPIRDRCPTZZUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-29-21(28)24-18-8-6-17(7-9-18)23-19(26)14-10-12-25(13-11-14)20(27)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,26)(H,24,28).
What are the key properties of methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate?
methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate has a molecular weight of 460.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 55804770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).